H-Glu(OBzl)-OBzl.TosOH

Introduction

CAS No. :	2791-84-6	MDL No. :	MFCD00038980
Formula :	C26H29NO7S	Boiling Point :	-
Linear Structure Formula :	C19H21NO4·C7H8O3S	InChI Key :	HVZUAIVKRYGQRM-LMOVPXPDSA-N
M.W :	499.58	Pubchem ID :	13233366
Synonyms :		Chemical Name :	H-Glu(OBzl)-OBzl.TosOH

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	131.28
TPSA :	141.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.238 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0944 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00133 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine